tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate

C41H49N3O5S — CID 15661922

IUPACtert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCCN(c1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4C(=O)OC(C)(C)C)cc3)c2c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C41H49N3O5S/c1-7-9-13-27-44(50(46,47)34-24-22-33(48-6)23-25-34)32-21-26-37-38(28-32)43(39(42-37)16-10-8-2)29-30-17-19-31(20-18-30)35-14-11-12-15-36(35)40(45)49-41(3,4)5/h11-12,14-15,17-26,28H,7-10,13,16,27,29H2,1-6H3
InChIKeyCJGVYSKVCDOLMK-UHFFFAOYSA-N
MW695.93 g/mol
LogP9.44
Rot. Bonds15

About tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 15661922) has the molecular formula C41H49N3O5S and a molecular weight of 695.93 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID15661922
Molecular FormulaC41H49N3O5S
Molecular Weight695.93 g/mol
Exact Mass695.34
IUPAC Nametert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCCN(c1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4C(=O)OC(C)(C)C)cc3)c2c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C41H49N3O5S/c1-7-9-13-27-44(50(46,47)34-24-22-33(48-6)23-25-34)32-21-26-37-38(28-32)43(39(42-37)16-10-8-2)29-30-17-19-31(20-18-30)35-14-11-12-15-36(35)40(45)49-41(3,4)5/h11-12,14-15,17-26,28H,7-10,13,16,27,29H2,1-6H3
InChIKeyCJGVYSKVCDOLMK-UHFFFAOYSA-N
XLogP9.44
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.93
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15181505
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572249
[2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691506
tert-butyl 2-[4-[[2-butyl-6-[ethoxycarbonyl(methyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749695
tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 21479207
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
tert-butyl 2-[4-[[2-butyl-6-[cyclohexylcarbamoyl(ethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749694
2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661929
tert-butyl 2-[4-[[2-butyl-6-[[2-(dimethylamino)acetyl]amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572512
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate (CID 15661922) is tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate is CCCCCN(c1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4C(=O)OC(C)(C)C)cc3)c2c1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is CJGVYSKVCDOLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N3O5S/c1-7-9-13-27-44(50(46,47)34-24-22-33(48-6)23-25-34)32-21-26-37-38(28-32)43(39(42-37)16-10-8-2)29-30-17-19-31(20-18-30)35-14-11-12-15-36(35)40(45)49-41(3,4)5/h11-12,14-15,17-26,28H,7-10,13,16,27,29H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 695.93 g/mol, XLogP of 9.44, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 15661922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).